| Issue |
EPL
Volume 84, Number 5, December 2008
|
|
|---|---|---|
| Article Number | 57009 | |
| Number of page(s) | 5 | |
| Section | Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties | |
| DOI | https://doi.org/10.1209/0295-5075/84/57009 | |
| Published online | 12 December 2008 | |
Combining the hybrid functional method with dynamical mean-field theory
Department of Physics and Astronomy, Rutgers University - 136 Frelinghuysen Road, Piscataway, NJ 08854, USA
Corresponding author: djacob@physics.rutgers.edu
Received:
18
August
2008
Accepted:
31
October
2008
We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly correlated Mott band insulator. The hybrid functional part improves the magnitude of the pd-band gap which is underestimated in the standard approximations to density functional theory while the dynamical mean-field theory part splits the 
-electron spectra into a lower and an upper Hubbard band.
PACS: 71.15.-m – Methods of electronic structure calculations / 71.27.+a – Strongly correlated electron systems; heavy fermions
© EPLA, 2008
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